N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide

C21H20BrF3N4O2 — CID 24897317

IUPACN-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(F)(F)F)c1NC(=O)N1CCCCC1
InChIInChI=1S/C21H20BrF3N4O2/c1-11-18(28-20(31)29-7-3-2-4-8-29)17(21(23,24)25)16(26-11)10-14-13-9-12(22)5-6-15(13)27-19(14)30/h5-6,9-10,26H,2-4,7-8H2,1H3,(H,27,30)(H,28,31)/b14-10-
InChIKeyLGYHHOPAIUCSSL-UVTDQMKNSA-N
MW497.32 g/mol
LogP5.61
Rot. Bonds2

About N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide

N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide (PubChem CID 24897317) has the molecular formula C21H20BrF3N4O2 and a molecular weight of 497.32 g/mol. Its IUPAC name is N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
PubChem CID24897317
Molecular FormulaC21H20BrF3N4O2
Molecular Weight497.32 g/mol
Exact Mass496.07
IUPAC NameN-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(F)(F)F)c1NC(=O)N1CCCCC1
InChIInChI=1S/C21H20BrF3N4O2/c1-11-18(28-20(31)29-7-3-2-4-8-29)17(21(23,24)25)16(26-11)10-14-13-9-12(22)5-6-15(13)27-19(14)30/h5-6,9-10,26H,2-4,7-8H2,1H3,(H,27,30)(H,28,31)/b14-10-
InChIKeyLGYHHOPAIUCSSL-UVTDQMKNSA-N
XLogP5.61
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.32
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
CID 143515388
1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 24900328
(3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 24899582
(3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 143515400
(3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 143515259
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 59069548
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 54759606
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 11465170
N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
CID 47223457

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide (CID 24897317) is N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(F)(F)F)c1NC(=O)N1CCCCC1.
What is the InChIKey of N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide?
The InChIKey is LGYHHOPAIUCSSL-UVTDQMKNSA-N. The full InChI is InChI=1S/C21H20BrF3N4O2/c1-11-18(28-20(31)29-7-3-2-4-8-29)17(21(23,24)25)16(26-11)10-14-13-9-12(22)5-6-15(13)27-19(14)30/h5-6,9-10,26H,2-4,7-8H2,1H3,(H,27,30)(H,28,31)/b14-10-.
What are the key properties of N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide?
N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide has a molecular weight of 497.32 g/mol, XLogP of 5.61, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 24897317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).